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Biological and Medicinal Chemistry

Working Paper

PubChem and ChEMBL Beyond Lipinski

Alice Capecchi, Mahendra Awale, Daniel Probst, Jean-Louis Reymond

Version 2 posted 15 February 2019

1,386

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Agriculture and Food Chemistry

Working Paper

Classifying Natural Products from Plants, Fungi or Bacteria using the COCONUT Database and Machine Learning

Alice Capecchi, Jean-Louis Reymond

Version 2 posted 05 October 2021

645

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Theoretical and Computational Chemistry

Working Paper

Modelling of framework materials at multiple scales: current practices and open questions

Guillaume Fraux, Siwar Chibani, François-Xavier Coudert

Version 3 posted 18 February 2019

1,464

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Theoretical and Computational Chemistry

Working Paper

Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models

Dmitrij Rappoport

Version 2 posted 22 May 2023

441

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1

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Biological and Medicinal Chemistry

Working Paper

Navigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDB

Alejandro Gómez-García, Daniel A. Acuña Jiménez, William J. Zamora, Haruna L. Barazorda-Ccahuana, Miguel Á. Chávez-Fumagalli, Marilia Valli, Adriano D. Andricopulo, Vanderlan da S. Bolzani, Dionisio A. Olmedo, Pablo N. Solís, Marvin J. Núñez, Johny R. Rodríguez Pérez, Hoover A. Valencia Sánchez, Héctor F. Cortés Hernández, José L. Medina-Franco

Version 1 posted 24 August 2023

274

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Theoretical and Computational Chemistry

Working Paper

NPDBEjeCol: a natural products database from Colombia

Johny Roberto Rodríguez-Pérez, Hoover Albeiro Valencia-Sanchez, Oscar Marino Mosquera-Martinez, Alejandro Gómez-García, Jose Luis Medina-Franco, Hector Fabio Cortes-Hernandez

Version 1 posted 09 August 2024

150

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Theoretical and Computational Chemistry

Working Paper

DART: Unlocking Coordination Chemistry Beyond the Cambridge Structural Database

Cian Clarke, Timo Sommer, Felix Kleuker, Max García-Melchor

Version 1 posted 24 October 2024

159

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Catalysis

Working Paper

Implementation of an Open Chemistry Knowledge Base with a Semantic Wiki

Charlotte Neidiger, Tarek Saier, Kai Kühn, Victor Larignon, Michael Färber, Claudia Bizzarri, Helena Šimek Tosino, Laura Holzhauer, Michael Erdmann, An Nguyen, Dean Harvey, Pierre Tremouilhac, Claudia Kramer, Daniel Hansch, Nicole Jung, Stefan Bräse

Version 1 posted 31 May 2024

155

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1

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Analytical Chemistry

Working Paper

Identification of known natural products by querying a carbon-13 nuclear magnetic resonance database — an assessment.

Jean-Marc Nuzillard

Version 1 posted 13 June 2023

231

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Biological and Medicinal Chemistry

Working Paper

Profiling the natural product-likeness of Latin American compound libraries

Alejandro Gómez-García, Ann-Kathrin Prinz, Daniel A. Acuña Jiménez, William J. Zamora, Haruna L. Barazorda-Ccahuana, Miguel Á. Chávez-Fumagalli, Marilia Valli, Adriano D. Andricopulo, Vanderlan da S. Bolzani, Dionisio A. Olmedo, Pablo N. Solís, Marvin J. Núñez, Johny R. Rodríguez Pérez, Hoover A. Valencia Sánchez, Héctor F. Cortés Hernández, Oscar M. Mosquera Martinez, Oliver Koch, José L. Medina-Franco

Version 1 posted 08 February 2024

255

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Refine Search

17 results in databases in Keywords: databases

PubChem and ChEMBL Beyond Lipinski

Classifying Natural Products from Plants, Fungi or Bacteria using the COCONUT Database and Machine Learning

Modelling of framework materials at multiple scales: current practices and open questions

Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models

Navigating the Chemical Space and Chemical Multiverse of a Unified Latin American Natural Product Database: LANaPDB

NPDBEjeCol: a natural products database from Colombia

DART: Unlocking Coordination Chemistry Beyond the Cambridge Structural Database

Implementation of an Open Chemistry Knowledge Base with a Semantic Wiki

Identification of known natural products by querying a carbon-13 nuclear magnetic resonance database — an assessment.

Profiling the natural product-likeness of Latin American compound libraries

17 results in Keywords: databases